1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C27H24N4O6S — CID 166793242

About 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 166793242) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 166793242
• Molecular Formula: C27H24N4O6S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: O=C(c1cncs1)N1CCC(Oc2cccc3c2C(CN2C(=O)c4ccccc4C2=O)N(C(=O)O)CC3)C1
• InChI: InChI=1S/C27H24N4O6S/c32-24-18-5-1-2-6-19(18)25(33)31(24)14-20-23-16(8-11-30(20)27(35)36)4-3-7-21(23)37-17-9-10-29(13-17)26(34)22-12-28-15-38-22/h1-7,12,15,17,20H,8-11,13-14H2,(H,35,36)
• InChIKey: FKKQPNSREYOWPE-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 166793242) is 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(c1cncs1)N1CCC(Oc2cccc3c2C(CN2C(=O)c4ccccc4C2=O)N(C(=O)O)CC3)C1.

What is the InChIKey of 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is FKKQPNSREYOWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S/c32-24-18-5-1-2-6-19(18)25(33)31(24)14-20-23-16(8-11-30(20)27(35)36)4-3-7-21(23)37-17-9-10-29(13-17)26(34)22-12-28-15-38-22/h1-7,12,15,17,20H,8-11,13-14H2,(H,35,36).

What are the key properties of 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,3-dioxoisoindol-2-yl)methyl]-8-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 166793242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).